N-[1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 861005
• Molecular Formular: C23H25ClN4O2
• Molecular Mass: 424.9232
• Monoisotopic Mass: 424.16660374
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c24-18-3-1-2-17(14-18)21-7-6-20(30-21)15-27-12-9-19(10-13-27)28-22(8-11-25-28)26-23(29)16-4-5-16/h1-3,6-8,11,14,16,19H,4-5,9-10,12-13,15H2,(H,26,29)
• InChIKey: YLIZBTKINDCCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(1-{[5-(3-chlorophenyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• Synonyms: N-[1-(1-{[5-(3-chlorophenyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62187475
• LogD (pH = 7.4): 2.374506
• Log P: 3.4907005
• Molar Refractivity: 128.75 cm^3
• Polarizability: 46.008743 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -6.99
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6